Record Information
Version1.0
Creation date2010-04-08 22:05:41 UTC
Update date2020-02-24 19:10:41 UTC
Primary IDFDB003168
Secondary Accession Numbers
  • FDB003586
Chemical Information
FooDB NameAllitridin
DescriptionAllitridin, also known as (CH2=chch2S)2S or allyl trisulfide, belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl). Allitridin is a garlic, green, and metallic tasting compound. Allitridin has been detected, but not quantified in, several different foods, such as onion-family vegetables, allia (Allium), garlics (Allium sativum), garden onion (var.), and red onion. This could make allitridin a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Allitridin.
CAS Number2050-87-5
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.078 g/LALOGPS
logP2.74ALOGPS
logP3.36ChemAxon
logS-3.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity51.17 m³·mol⁻¹ChemAxon
Polarizability18.96 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC6H10S3
IUPAC namebis(prop-2-en-1-yl)trisulfane
InChI IdentifierInChI=1S/C6H10S3/c1-3-5-7-9-8-6-4-2/h3-4H,1-2,5-6H2
InChI KeyUBAXRAHSPKWNCX-UHFFFAOYSA-N
Isomeric SMILESC=CCSSSCC=C
Average Molecular Weight178.339
Monoisotopic Molecular Weight177.99446239
Classification
Description Belongs to the class of organic compounds known as organic trisulfides. These are organosulfur compounds with the general formula RSSSR' (R,R'=alkyl, aryl).
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassOrganic trisulfides
Sub ClassNot Available
Direct ParentOrganic trisulfides
Alternative Parents
Substituents
  • Organic trisulfide
  • Allyl sulfur compound
  • Sulfenyl compound
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Disposition

Route of exposure:

Biological location:

Source:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MSAllitridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9100000000-dbd693c16190f794629eSpectrum
Predicted GC-MSAllitridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSAllitridin, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-004i-4900000000-d79fee8148d306b41d202016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9300000000-ec53892ad49b35ea6d5f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-ac681e68681002c545e72016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-2900000000-fb56ca85aaa80f27a46d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9500000000-093de357f96e5877205f2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0fe0-9400000000-dbf70002cb676148331d2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dr-9800000000-a653cb204060da85c10d2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9100000000-75d061bdc54bfc6e51302021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-01vx-9000000000-cb19615925c1ca202fcd2021-09-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0nt9-7900000000-42392bca759dbf7634042021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0229-9000000000-f15a9d40d1201dfed0ab2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-9100000000-038f03fd7110591edb432021-09-24View Spectrum
NMRNot Available
ChemSpider ID15481
ChEMBL IDCHEMBL123040
KEGG Compound IDNot Available
Pubchem Compound ID16315
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB31154
CRC / DFC (Dictionary of Food Compounds) IDCRX30-C:CRX30-C
EAFUS ID874
Dr. Duke IDDIALLYL-TRISULFIDE|ALLYL-TRISULFIDE
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1018581
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / Bioactivities
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference— Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).